An experimental and theoretical study of glycerol oxidation to 1,3‐dihydroxyacetone over bimetallic Pt‐Bi catalysts |
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| Authors: | Yang Xiao Jeffrey Greeley Arvind Varma Zhi‐Jian Zhao Guomin Xiao |
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| Affiliation: | 1. School of Chemical Engineering, Purdue University, West Lafayette, IN;2. Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Collaborative Innovation Center of Chemical Science and Engineering, Tianjin, P.R. China;3. School of Chemistry and Chemical Engineering, Southeast University, Nanjing, P.R. China |
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| Abstract: | It is important to utilize glycerol, the main by‐product of biodiesel, to manufacture value‐added chemicals such as 1,3‐dihydroxyacetone (DHA). In the present work, the performance of five different catalysts (Pt‐Bi/AC, Pt‐Bi/ZSM‐5, Pt/MCM‐41, Pt‐Bi/MCM‐41, and Pt/Bi‐doped‐MCM‐41) was investigated experimentally, where Pt‐Bi/MCM‐41 was found to exhibit the highest DHA yield. To better understand the experimental results and to obtain insight into the reaction mechanism, density functional theory (DFT) computations were conducted to provide energy barriers of elementary steps. Both experimental and calculated results show that for high DHA selectivity, Bi should be located in an adatom‐like configuration Pt, rather than inside Pt. A favorable pathway and catalytic cycle of DHA formation were proposed based on the DFT results. A cooperative effect, between Pt as the primary component and Bi as a promoter, was identified for DHA formation. Both experimental and theoretical considerations demonstrate that Pt‐Bi is efficient to convert glycerol to DHA selectively. © 2016 American Institute of Chemical Engineers AIChE J, 63: 705–715, 2017 |
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| Keywords: | biodiesel glycerol selective oxidation pt‐bi catalyst dft 1 3‐dihydroxyacetone |
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